[[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid

C4H13N3O7P2 — CID 21145094

IUPAC[[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid
SMILESCOP(=O)(O)OC(C)/N=C(\N)NP(=O)(O)O
InChIInChI=1S/C4H13N3O7P2/c1-3(14-16(11,12)13-2)6-4(5)7-15(8,9)10/h3H,1-2H3,(H,11,12)(H5,5,6,7,8,9,10)
InChIKeyUCCGPNUASVTVII-UHFFFAOYSA-N
MW277.11 g/mol
LogP-0.91
Rot. Bonds5

About [[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid

[[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid (PubChem CID 21145094) has the molecular formula C4H13N3O7P2 and a molecular weight of 277.11 g/mol. Its IUPAC name is [[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid.

Molecular Properties

Compound Name[[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid
PubChem CID21145094
Molecular FormulaC4H13N3O7P2
Molecular Weight277.11 g/mol
Exact Mass277.02
IUPAC Name[[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid
SMILESCOP(=O)(O)OC(C)/N=C(\N)NP(=O)(O)O
InChIInChI=1S/C4H13N3O7P2/c1-3(14-16(11,12)13-2)6-4(5)7-15(8,9)10/h3H,1-2H3,(H,11,12)(H5,5,6,7,8,9,10)
InChIKeyUCCGPNUASVTVII-UHFFFAOYSA-N
XLogP-0.91
TPSA163.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 5-0.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylideneamino)ethyl methyl hydrogen phosphate
CID 21145073
1-(diaminomethylideneamino)ethyl methyl phosphate
CID 21145072
magnesium;[[N'-[2-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid;sulfate
CID 174874296
methyl pentan-2-yl hydrogen phosphate
CID 138486874
[(1-methoxy-1-oxopropan-2-yl)amino]phosphonic acid
CID 174391031
tris(dimethyl hydrogen phosphate);titanium
CID 131876605
dimethyl hydrogen phosphate;methane
CID 88807117
dimethyl hydrogen phosphate;heptahydrate
CID 175149976
(1-amino-3-methoxypropan-2-yl) methyl hydrogen phosphate
CID 90329165
methyl (1,2,3-trihydroxy-3-silylpropyl) hydrogen phosphate
CID 174772902
sodium;azane;dimethyl hydrogen phosphate;hydride
CID 175474279
dipropan-2-yl hydrogen phosphate;N-methylmethanamine
CID 14117486

Frequently Asked Questions

What is the IUPAC name of [[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid?
The IUPAC name of [[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid (CID 21145094) is [[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid.
What is the SMILES notation for [[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid?
The canonical SMILES for [[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid is COP(=O)(O)OC(C)/N=C(\N)NP(=O)(O)O.
What is the InChIKey of [[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid?
The InChIKey is UCCGPNUASVTVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N3O7P2/c1-3(14-16(11,12)13-2)6-4(5)7-15(8,9)10/h3H,1-2H3,(H,11,12)(H5,5,6,7,8,9,10).
What are the key properties of [[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid?
[[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid has a molecular weight of 277.11 g/mol, XLogP of -0.91, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-N'-[1-[hydroxy(methoxy)phosphoryl]oxyethyl]carbamimidoyl]amino]phosphonic acid is sourced from PubChem (CID 21145094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).